3-(2-methylphenyl)-3-oxopropanal

C10H10O2 — CID 15648082

IUPAC3-(2-methylphenyl)-3-oxopropanal
SMILESCc1ccccc1C(=O)CC=O
InChIInChI=1S/C10H10O2/c1-8-4-2-3-5-9(8)10(12)6-7-11/h2-5,7H,6H2,1H3
InChIKeyUUTWGLQOLYWOAX-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.77
Rot. Bonds3

About 3-(2-methylphenyl)-3-oxopropanal

3-(2-methylphenyl)-3-oxopropanal (PubChem CID 15648082) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(2-methylphenyl)-3-oxopropanal
PubChem CID15648082
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name3-(2-methylphenyl)-3-oxopropanal
SMILESCc1ccccc1C(=O)CC=O
InChIInChI=1S/C10H10O2/c1-8-4-2-3-5-9(8)10(12)6-7-11/h2-5,7H,6H2,1H3
InChIKeyUUTWGLQOLYWOAX-UHFFFAOYSA-N
XLogP1.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one
CID 173370676
1,2-bis(2-methylphenyl)ethanone
CID 11345119
1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 116589872
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227
2-(dimethylamino)-1-(2-methylphenyl)ethanone;hydrochloride
CID 178200159
2-cyclobutyl-1-(2-methylphenyl)ethanone
CID 65460155
1-(2-methylphenyl)-2-(4-methylphenyl)sulfinylethanone
CID 12729207
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781
1-(2-methylphenyl)undecan-1-one
CID 63409592
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
5-methyl-1-(2-methylphenyl)hexane-1,4-dione
CID 58283906

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-3-oxopropanal?
The IUPAC name of 3-(2-methylphenyl)-3-oxopropanal (CID 15648082) is 3-(2-methylphenyl)-3-oxopropanal.
What is the SMILES notation for 3-(2-methylphenyl)-3-oxopropanal?
The canonical SMILES for 3-(2-methylphenyl)-3-oxopropanal is Cc1ccccc1C(=O)CC=O.
What is the InChIKey of 3-(2-methylphenyl)-3-oxopropanal?
The InChIKey is UUTWGLQOLYWOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-8-4-2-3-5-9(8)10(12)6-7-11/h2-5,7H,6H2,1H3.
What are the key properties of 3-(2-methylphenyl)-3-oxopropanal?
3-(2-methylphenyl)-3-oxopropanal has a molecular weight of 162.19 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-3-oxopropanal is sourced from PubChem (CID 15648082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).